Theoretical Investigation on the Stability of Ionic Formic Acid Clusters

Baptista, Leonardo; Andrade, D.A.; Rocha, Alexandre B.; Rocco, Maria Luiza M.; Boechat-Roberty, H. M.; Silveira, E.F. da; Silva, Edilson Clemente da; Arbilla, Graciela

doi:10.1021/jp807792s

Cited by 16 publications

(27 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We were also able to obtain detailed chemical information on these small clusters, which could serve as prenucleation embryos. It is important to note that recent calculations and experiments have indicated that pure formic acid clusters do not grow by nucleation [ Baptista et al , 2008], while the results presented here pertain to formic acid molecules enhancing the nucleation and growth of mixed water clusters. Further structural calculations, specifically on small and larger ionic clusters and their structural changes in the presence of formic acid, would lead to a more detailed and quantitative understanding of this phenomenon.…”

Section: Resultsmentioning

confidence: 74%

Reactions of formic acid with protonated water clusters: Implications of cluster growth in the atmosphere

Goken¹,

Castleman²

2010

J. Geophys. Res.

View full text Add to dashboard Cite

[1] Obtaining direct and detailed chemical information about the initial stages of nucleation continues to be a challenging task, but it is necessary for improved understanding of the growth process of particles in the atmosphere. To elucidate the role of organic molecules, specifically formic acid, in nucleation and particle growth, the present work uses a flow tube reactor to study formic acid-water interactions using water cluster distributions of 2-30 water molecules. The reactions studied herein are compared to methanol-water interactions to provide evidence of a change to the stable clathrate-like structure of the H + (H 2 O) 21 "magic" cluster. Intensity ratios of the form] are used to identify prominent clusters in spectra containing pure water, methanol-water mixed clusters, and formic acid-water mixed clusters. Relative concentration flow rates of 12.5, 25, 50, and 125.5 standard cubic centimeters per minute (sccm) of formic acid were added to a pure water distribution, and the resultant spectra were compared to those from methanol relative concentrations of 25, 50, and 100 sccm. The formic acid-water mixed cluster distributions observed in these reactions do not contain a prominent peak in the intensity ratio graphs, indicating a disruption in the clathrate structure of the 21-molecule cluster while a prominent peak for 21-molecule cluster is observed in the methanol system. Also observed was an increase in intensity with increased cluster size, which indicates that formic acid-water mixed clusters could serve as a prenucleation embryo for the nucleation of water molecules and a possible particle growth pathway.

show abstract

Section: Resultsmentioning

confidence: 74%

Reactions of formic acid with protonated water clusters: Implications of cluster growth in the atmosphere

Goken¹,

Castleman²

2010

J. Geophys. Res.

View full text Add to dashboard Cite

show abstract

“…A single simulation was conducted for the n = 3 and 4 clusters since previous work showed that the trajectories will change only if the initial conditions change. 27,28…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Solvation of barium atoms and singly charged cations in acetonitrile clusters

Taccone

Berdakin

Baptista

et al. 2018

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

The size distributions of neutral and cationic Ba (CHCN) ( = 0, +1; ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The size distribution for cations is in the range of = 1-7, whereas only the = 1 complex is observed for neutral clusters, and these two features are unaffected by the variables controlling the performance of the cluster source. The distinct behavior is compatible with the expected charge-dipole interactions in the ionic species, which are stronger than the dipole induced-dipole interactions at play in neutral clusters, and it is corroborated by the relative magnitude of the theoretical successive binding energies (SBEs) for the lowest-lying isomers of cationic and neutral clusters with = 1-5, as computed at the density functional theory level. The theoretical results also allow for the rationalization of the bimodal Ba(CHCN) size distribution, featuring an apparent minimum at = 3, in terms of chiefly 6s-5d σ hybridization of the Ba ions, which ultimately leads to a relatively small third SBE for the Ba(CHCN) complex, as compared to those for = 1, 2, and 4. Additional Born-Oppenheimer molecular dynamics simulations on the Ba(CHCN) clusters suggest that all of the ligands are coordinated to the Ba ion and prevent considering completion of the first solvent shell as responsible for the bimodal size distribution.

show abstract

“…Magic numbers in the series of [FA n +H] + were found in the soft x-ray experiment (n = 5) if a sufficient delay between laser pulse and ion extraction is introduced, allowing for slow decays of [FA n +H] + into [FA n-1 +H] + and [FA n-2 +H] + to occur [392], as well as in the variable temperature and pressure ion source experiment, where the magic number varied between n = 4-6 depending on source conditions [398]. None of these additional magic numbers were found in the helium droplet and sputtering experiments or theoretical investigations [389,[399][400][401][402]]. An interesting feature, unsurprisingly exclusive to the helium droplet experiment, is the detection of FA anions complexed with up to 15 helium atoms, namely He m [FA-H]and He m [FA 2 -H] - [389].…”

Section: Complexes Of Formic Acidmentioning

confidence: 99%

Helium Droplet Mass Spectrometry

Schiller

Laimer

Tiefenthaler

2022

Topics in Applied Physics

View full text Add to dashboard Cite

Mass spectrometry is of paramount importance in many studies of pristine and doped helium droplets. Here, we attempt to review the body of work that has been performed in this field. Special focus is given to experiments conducted by the group of Paul Scheier at the University of Innsbruck. We specifically highlight recent studies of highly charged helium droplets and the successive development of pickup into highly charged and mass selected droplets.

show abstract

Theoretical Investigation on the Stability of Ionic Formic Acid Clusters

Cited by 16 publications

References 34 publications

Reactions of formic acid with protonated water clusters: Implications of cluster growth in the atmosphere

Reactions of formic acid with protonated water clusters: Implications of cluster growth in the atmosphere

Solvation of barium atoms and singly charged cations in acetonitrile clusters

Helium Droplet Mass Spectrometry

Contact Info

Product

Resources

About